XDEC-PRI : eXtended DEC-MP2 using the Resolution of Identity approximation

General installation instructions

Note (april 2020): A static binary for the libint interface is provided for osx

1. Compile + install libint: https://github.com/evaleev/libint
2. Compile the libint wrapper for python
3. Set environment variables according to instructions in section.

Detailed installation on fram.sigma2.no

1. Load required modules:

'GMP/6.1.2-GCCcore-8.3.0 => GMP/6.1.2-GCCcore-7.3.0'

'module load Boost/1.68.0-intel-2018b-Python-3.6.6'

'module load Anaconda3/2019.07'

2. Clone libint:

'git clone https://github.com/evaleev/libint.git'

2a. From inside libint-folder:

'./autogen.sh'

2b. Make a build-directory outside of the libint-tree, enter it and run

'/path/to/libint/configure CC=gcc CXX=g++ CXXFLAGS="-O3" --with-pic --with-cxxgen-optflags="-O3" --prefix=$HOME/libint_install/

2c. Run

'make' optionally with '-jN' for parallel compilation

2d. Run

'make install'

3. Clone Pybind11:

'git clone https://github.com/pybind/pybind11.git'

4. Clone the XDEC repository:
5. Install the libint wrapper:

'c++ -O3 -Wall -shared -fPIC -std=c++11 lwrap.cpp -o lwrappython3-config --extension-suffix -I/cluster/software/Anaconda3/2019.07/include/python3.7m/ -I/cluster/home/[username]/pybind11/include/ -I/cluster/home/[username]/include -I/cluster/home/[username]/libint_install/include -L/cluster/home/[username]/libint_install/lib -L/cluster/home/[username]/lib -L/usr/local/lib -I/usr/local/include -lm -lgmpxx -lgmp -lint2'